N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide

C24H25F3N6O2S2 — CID 134134874

IUPACN-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(NC(=O)CC(F)(F)F)C5)cn3)n2)s1
InChIInChI=1S/C24H25F3N6O2S2/c1-12-21(37-13(2)29-12)18-11-36-23(31-18)32-19-6-3-14(10-28-19)22(35)33-16-4-5-17(33)8-15(7-16)30-20(34)9-24(25,26)27/h3,6,10-11,15-17H,4-5,7-9H2,1-2H3,(H,30,34)(H,28,31,32)/t15?,16-,17+
InChIKeyUFNVPCMDOMCBFS-ALOPSCKCSA-N
MW550.63 g/mol
LogP5.23
Rot. Bonds6

About N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide

N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 134134874) has the molecular formula C24H25F3N6O2S2 and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide
PubChem CID134134874
Molecular FormulaC24H25F3N6O2S2
Molecular Weight550.63 g/mol
Exact Mass550.14
IUPAC NameN-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(NC(=O)CC(F)(F)F)C5)cn3)n2)s1
InChIInChI=1S/C24H25F3N6O2S2/c1-12-21(37-13(2)29-12)18-11-36-23(31-18)32-19-6-3-14(10-28-19)22(35)33-16-4-5-17(33)8-15(7-16)30-20(34)9-24(25,26)27/h3,6,10-11,15-17H,4-5,7-9H2,1-2H3,(H,30,34)(H,28,31,32)/t15?,16-,17+
InChIKeyUFNVPCMDOMCBFS-ALOPSCKCSA-N
XLogP5.23
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide (CID 134134874) is N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(NC(=O)CC(F)(F)F)C5)cn3)n2)s1.
What is the InChIKey of N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is UFNVPCMDOMCBFS-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H25F3N6O2S2/c1-12-21(37-13(2)29-12)18-11-36-23(31-18)32-19-6-3-14(10-28-19)22(35)33-16-4-5-17(33)8-15(7-16)30-20(34)9-24(25,26)27/h3,6,10-11,15-17H,4-5,7-9H2,1-2H3,(H,30,34)(H,28,31,32)/t15?,16-,17+.
What are the key properties of N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide?
N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 550.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134134874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).